1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 544728
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC1Oc2c(c(nc(n2)C)C)C1
• Canonical SMILES: Cc1nc2OC(Cc2c(n1)C)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C18H18N4O2/c1-10-14-8-13(24-17(14)21-12(3)19-10)9-22-16-7-5-4-6-15(16)20-11(2)18(22)23/h4-7,13H,8-9H2,1-3H3
• InChIKey: MQWBTOOXLZERAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-3-methylquinoxalin-2-one
• 别名: 1-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3-methylquinoxalin-2(1H)-one

理论计算性质

Provided by Chembridge

• Log P: 1.32
• LOG S: -2.68
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 91.7962 cm^3
• 极化性: 33.843143 Å^3
• 极化表面积: 67.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8903244
• LogD (pH = 7.4): 1.9357547
• Log P: 1.9363662